MMsINC Database Search


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MMsINC code: MMs01281083

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(C(CC)C(OCC(=O)Nc1ccccc1-c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C24H23NO4/c1-2-22(29-19-13-7-4-8-14-19)24(27)28-17-23(26)25-21-16-10-9-15-20(21)18-11-5-3-6-12-18/h3-16,22H,2,17H2,1H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.787 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.79522	SlogP: 4.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0416238	Sterimol/B1: 2.87054	Sterimol/B2: 3.98493	Sterimol/B3: 5.21477
Sterimol/B4: 7.99153	Sterimol/L: 19.1693

Surface and Volume Properties
Accessible surface: 693.691	Positive charged surface: 402.457	Negative charged surface: 287.674	Volume: 384.25
Hydrophobic surface: 600.409	Hydrophilic surface: 93.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.